Dear Paolo,
> yes. It fills the LUMO of "A" until it is aligned with the HOMO of "B", > as explained by SdG in his previous message. I see. Is it possibe (or already implemented) to distinguish between the levels of fragments in different regions of a supercell, so that one controlls by hand the occupation numbers? mahmoud P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130225/f50d493b/attachment.html
